6-chloro-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(pyrimidin-5-yl)quinoline-4-carboxamide

• ChemBase编号: 392880
• 分子式: C21H19ClN6O
• 平均质量: 406.86816
• 单一同位素质量: 406.13088694
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)CC)c2c(nc(c1)c1cncnc1)ccc(c2)Cl
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1cc(Cl)cc2)c1cncnc1)Cc1nccn1C
• InChI: InChI=1S/C21H19ClN6O/c1-3-28(12-20-25-6-7-27(20)2)21(29)17-9-19(14-10-23-13-24-11-14)26-18-5-4-15(22)8-16(17)18/h4-11,13H,3,12H2,1-2H3
• InChIKey: ZXQNFFJKHIAFAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: 6-chloro-N-ethyl-N-[(1-methylimidazol-2-yl)methyl]-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• 别名: 6-chloro-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-pyrimidin-5-ylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8535624
• LogD (pH = 7.4): 2.3844957
• Log P: 2.4021564
• 摩尔折射率: 111.6241 cm^3
• 极化性: 44.502533 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.78
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5